2-methyl-4-oxo-N-[(2S)-oxolan-2-ylmethyl]-1,4-dihydroquinoline-8-carboxamide

• ChemBase编号: 568736
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c12c(C(=O)NC[C@H]3OCCC3)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(C)cc2=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C16H18N2O3/c1-10-8-14(19)12-5-2-6-13(15(12)18-10)16(20)17-9-11-4-3-7-21-11/h2,5-6,8,11H,3-4,7,9H2,1H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: YVVOGJRVMYXDJS-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-N-[(2S)-oxolan-2-ylmethyl]-1,4-dihydroquinoline-8-carboxamide
• IUPAC传统名: 2-methyl-4-oxo-N-[(2S)-oxolan-2-ylmethyl]-1H-quinoline-8-carboxamide
• 别名: 2-methyl-4-oxo-N-[(2S)-tetrahydrofuran-2-ylmethyl]-1,4-dihydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7140465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6449053
• LogD (pH = 7.4): 1.6447079
• Log P: 1.6449081
• 摩尔折射率: 83.0676 cm^3
• 极化性: 29.93103 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.96
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 3